5280378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 20 9 10 8 19 20 15 29 7 8 10 8 9 11 13 14 12 21 16 22 15 25 17 23 18 24 16 26 19 27 19 28 30 31 32 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -1.7449 -0.2991 5.7736 -6.2336 0.1774 -2.1721 1.6416 -0.7242 -2.6087 -0.3989 -3.0987 -3.9741 2.2847 2.3926 -4.9008 -4.4639 3.6723 3.7801 4.42 6.4767 0.1557 -2.7793 1.716 1.9074 -4.3167 -5.1785 4.1652 4.2992 -6.7286 7.5412 6.1943 6.3616 1.848 -1.9666 -0.15 0.301 0.3664 -0.5407 0.2306 -0.8186 0.783 1.5773 -1.5867 1.0685 0.1798 0.1531 0.026 -1.2986 0.0519 0.025 -0.0256 -0.2238 2.5077 -2.6245 0.238 0.1904 2.0997 -2.1174 0.0129 -0.0298 -0.5362 -0.3204 -1.1151 0.6962 -0.0579 0.031 0.2865 -0.0986 0.0304 -0.0051 0.0977 0.0242 -0.0459 -0.0092 0.004 -0.0777 1.3362 -1.0772 -0.0682 -0.0274 1.3995 -1.0138 0.2245 -0.9529 -0.0046 0.0351 2.2613 -2.0498 -0.1098 -0.0199 2.3671 -1.9646 -0.0865 -0.7154 -1.5233 -1.5362 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050927A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.8869 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17846203489632047242 10968037 39 18260268563801719628 11315181 36 18272938236399514880 11524674 6 16774077375408135742 11963148 33 18335977675297305411 12011746 2 18341608213932619461 12107183 9 17247500488075450992 12236239 1 17676205762745479656 12390115 104 18128825136247983881 12403259 415 18272922813235544288 12403814 3 17385719176207418229 12788726 201 18114740434734052545 13140716 1 18266178512633215401 13288520 33 18411983567927840965 13533116 47 17749100059573462154 13760787 19 17385722517291236259 13862211 1 18410289251007063639 14386348 63 17846501430701051870 15042514 8 18267022941737560159 15048467 5 15864068767349493559 15196674 1 18338233890093452369 16988056 13 14800918680663645876 17804303 29 18340484564720651801 17834072 33 17967533484791003276 18681886 176 18261955245394608416 19141452 34 17632574998288187983 200 152 16443058421871472846 20279233 1 17775290473200836998 21033648 29 17060042723267735888 21267235 1 18337394937379059915 2297311 6 18342745108787220580 23035841 295 18335420153722265594 23175994 123 17131834278668255192 23402539 116 18412821408419991855 23536379 177 16008742494647941109 23557571 272 18201160962097921124 23559900 14 18342454893705127960 26918003 58 16272209708077897143 3004659 81 18260551138907386108 335352 9 18410009949536830845 34797466 226 18272943743486812796 3545911 37 18412545396921295143 4340502 62 15051736417164008125 474 4 16951699193210182236 5104073 3 18338802346469267617 542803 24 17603303756398499606 59755656 215 18341334405277957790 67856867 119 18115875272889889836 69090 78 17346593101650258759 7495541 125 18131349739546420544 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 13.23 1.39 0.97 5.2 0.08 -0.12 1.06 1.53 -1.51 0.02 1.27 -0.02 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 860.559 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.16 10 -0.07 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 4 -0.53 5 -0.01 6 0.09 7 0.03 8 0.47 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 1 5 6 8 9 10 rings 6 6 9 11 12 15 16 rings 6 7 13 14 17 18 19 rings 20 0 0 0 0 0 0 0 1 5